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- Small Molecule Discovery Suite

The Orion®
Small Molecule Discovery Suite
Ligand- and Structure-Based Modeling
Rooted in science, optimized for performance. The Small Molecule Discovery Suite in Orion provides a complete range of easy-to-use ligand-based and structure-based modeling workflows for all your therapeutic project needs.
Increase the hit rate of your virtual screen, optimize affinity of your lead candidates, predict off-target effects early in discovery, and much more.
All functionality is accessible from the convenience of your web browser. You can build models, calculate, and analyze your results, as well as share, visualize, and discuss data with your colleagues in real-time. Collaboration has never been easier.
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The 2023.1 Orion Suites and Modules release includes:
Small Molecule Discovery Suite
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Structure- and Ligand-Based Design
- Reduce compute cost in Gigadock™ Warp using Machine Learning
- Improve protein sampling with weighted ensemble Molecular Dynamics
- Discover protein cryptic pockets using single or mixed solvent simulations
- Accurately dock into flexible binding sites with induced fit posing
- Machine Learning
- Easily optimize model hyperparameters
- Improve existing models with new data using transfer learning
- Predict and explain hERG toxicity in an intuitive way
- Cheminformatics and Data Processing Tasks
- Generate large databases for fragment-based design with an enhanced molecular fragmentation floe
- Quantum Mechanics Calculations
- Increased accuracy in geometry optimization
- Improved reliability in torsion scanning with lower compute cost
Gaussian Module
- Better compute performance with improved scaling and parallelization
And many more…
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With the Orion Small Molecule Discovery Suite, you get:
- Robust science in easy-to-use workflows. Leverage trusted OpenEye science from ready-to-use Orion workflows (Floes)
- Convenience. Access drug discovery modeling workflows for data preparation, modeling, and analysis from a unified web environment
- Sketch and search. Easily perform 2D and 3D search of more than 5 billion commercially available compounds, making your large-scale virtual screening faster and easier
- Time and cost savings. Save time and money with workflows that are optimized for speed, cloud performance, and cost efficiency
- No restrictions. Tackle your most challenging therapeutic projects without licensing restrictions on the number of modeling tasks you perform or the size of your calculations
Watch the on-demand webinar on the Overview of Orion Small Molecule Discovery Suite
Workflows for All Stages of Drug Discovery
The Orion Small Molecule Discovery Suite provides easy-to-use automated Floes (guided workflows) for all stages of drug discovery.
Hit-to-Lead Identification
- Ligand- and Structure-Based Virtual Screening
- Ultra Large 3D Docking (Gigadock™ and Gigadock Warp)
- Extremely Fast 3D Shape Similarity Searching (FastROCS™)
- Large-Scale Library Enumeration
- 2D and 3D Similarity Searching
- Shape Alignment and Scoring (ROCS®)
- Electrostatic Similarity Searching
- Conformer Generation and Sampling
- Ligand-Guided Pose Prediction in Binding Sites
- Molecular Docking and Scoring
- Solvent Mapping and Thermodynamic Calculation
Lead Optimization
- Generative Chemistry Library Enumeration
- Fragment Replacement and Scaffold Hopping
- Electrostatic Similarity Lead Hopping
- Structure-Based Optimization
- Off-Target Prediction
- Bioavailability Calculations
- Druggability Assessment
- Affinity and Free-Energy Predictions
- Docking and Induced Fit Posing
Biomodeling
- Automated Protein Preparation
- Structural Quality Assessment
- Molecular Dynamics with Force Fields Selections
- Protein-binding-sites Similarity Searching
- Cryptic Pocket Detection
- Membrane Permeability and Mechanism
Cheminformatics, Data Preparation, and Analysis
- Tautomers and Charges Assignments
- Data and Files Conversions
- Automated Preparation for Large Databases
- Dataset Similarity and Clustering
- Enumerate Ionization State(s) with Multistate pKa Model
Quantum Calculations
- Psi4-based Energy Calculations and Geometry Optimization
- Support in a variety of solvent models
- Analyze torsion profiles
- Generate conformer ensembles
- Gaussian Module (with additional licensing)
Delivered the Way You Need.
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